3-[(3R,4S)-1-[(5-methylthiophen-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 831712
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: [C@@H]1([C@@H](N2CCOCC2)CCN(C1)Cc1sc(cc1)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C18H28N2O3S/c1-14-2-4-16(24-14)13-19-7-6-17(20-8-10-23-11-9-20)15(12-19)3-5-18(21)22/h2,4,15,17H,3,5-13H2,1H3,(H,21,22)/t15-,17+/m1/s1
• InChIKey: QDIVTESMCORJMM-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(5-methylthiophen-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(5-methylthiophen-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[(5-methyl-2-thienyl)methyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.438492
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3161843
• LogD (pH = 7.4): -0.4362539
• Log P: -0.41596693
• 摩尔折射率: 96.3563 cm^3
• 极化性: 37.495903 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -5.22
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6